Open AccessFirst principles study on electronic structure, ferromagnetism and dielectric properties of α-Fe, FeSiAl and Fe3Si
Author(s) -
Fangzheng Wu,
Juan Zhou,
JiaMin Lai,
S J Li,
Rui Ma,
Quan Xie
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1777/1/012036
Subject(s) - condensed matter physics , ferromagnetism , dielectric , electronic structure , fermi level , materials science , electronic band structure , magnetic moment , density of states , band gap , valence (chemistry) , electron , physics , optoelectronics , quantum mechanics
Based on the plane-wave pseudo-potential theory, the first principle calculation was used to study the electronic structure, ferromagnetism and dielectric properties of α -Fe, FeSiAl and Fe 3 Si alloys. Results indicate that the Fe 3 Si has the strongest hybridization and covalent bond. And α-Fe has the most stable system structure. The PDOS shown that the peak for the imaginary part of dielectric constant in the low-energy region is due to the electronic transitions of the hybridized 3 d spin-down Fe states above and below the Fermi level, and the high-energy peak of it is formed by the transitions from the broad 3 d spin-down band in the valence band to the unoccupied 3d spin-down states. Compared with α-Fe and FeSiAl, the imaginary part of the dielectric constant of Fe 3 Si is larger, and the magnetic moment of Fe 3 Si alloy is the largest according to the electronic structure and magnetic analysis. Therefore, Fe 3 Si has better absorbing properties.